4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol

C18H26O4 — CID 59592158

IUPAC4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol
SMILESCOc1cc(C2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)O2)ccc1O
InChIInChI=1S/C18H26O4/c1-11-5-7-13-15(9-11)21-17(22-18(13,2)3)12-6-8-14(19)16(10-12)20-4/h6,8,10-11,13,15,17,19H,5,7,9H2,1-4H3/t11-,13-,15-,17?/m1/s1
InChIKeyQOCHLKXFJNYIRI-RFFPQWDSSA-N
MW306.40 g/mol
LogP4.03
Rot. Bonds2

About 4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol

4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol (PubChem CID 59592158) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol
PubChem CID59592158
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol
SMILESCOc1cc(C2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)O2)ccc1O
InChIInChI=1S/C18H26O4/c1-11-5-7-13-15(9-11)21-17(22-18(13,2)3)12-6-8-14(19)16(10-12)20-4/h6,8,10-11,13,15,17,19H,5,7,9H2,1-4H3/t11-,13-,15-,17?/m1/s1
InChIKeyQOCHLKXFJNYIRI-RFFPQWDSSA-N
XLogP4.03
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol (CID 59592158) is 4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol is COc1cc(C2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)O2)ccc1O.
What is the InChIKey of 4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol?
The InChIKey is QOCHLKXFJNYIRI-RFFPQWDSSA-N. The full InChI is InChI=1S/C18H26O4/c1-11-5-7-13-15(9-11)21-17(22-18(13,2)3)12-6-8-14(19)16(10-12)20-4/h6,8,10-11,13,15,17,19H,5,7,9H2,1-4H3/t11-,13-,15-,17?/m1/s1.
What are the key properties of 4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol?
4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol has a molecular weight of 306.40 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[d][1,3]dioxin-2-yl]-2-methoxyphenol is sourced from PubChem (CID 59592158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).